# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.909122220426797*${_u_distance}
variable latticeconst_converted equal 4.909122220426797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9091222204268
Lattice spacing in x,y,z = 4.90912 4.90912 4.90912
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.0912 49.0912 49.0912)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468969 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 118307.297555558    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 118307.297555558*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 118307.297555558 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7989.1596   -7989.1596   -8120.0157   -8120.0157       253.15       253.15     118307.3     118307.3    1181.4164    1181.4164 
    1000   -7876.6278   -7876.6278   -8000.7299   -8000.7299    240.08397    240.08397    121016.75    121016.75    291.00729    291.00729 
Loop time of 7.18756 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.021 ns/day, 1.997 hours/ns, 139.129 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.677      | 6.677      | 6.677      |   0.0 | 92.90
Neigh   | 0.071375   | 0.071375   | 0.071375   |   0.0 |  0.99
Comm    | 0.14067    | 0.14067    | 0.14067    |   0.0 |  1.96
Output  | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 |   0.0 |  0.00
Modify  | 0.21844    | 0.21844    | 0.21844    |   0.0 |  3.04
Other   |            | 0.08001    |            |       |  1.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5758 ave 5758 max 5758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  241444 ave 241444 max 241444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241444
Ave neighs/atom = 60.361
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7876.6278   -7876.6278   -8000.7299   -8000.7299    240.08397    240.08397    121016.75    121016.75    291.00729    291.00729 
    2000   -7880.7708   -7880.7708   -8012.8102   -8012.8102    255.43922    255.43922    120951.06    120951.06   -137.15642   -137.15642 
Loop time of 6.71115 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.874 ns/day, 1.864 hours/ns, 149.006 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2712     | 6.2712     | 6.2712     |   0.0 | 93.44
Neigh   | 0.031259   | 0.031259   | 0.031259   |   0.0 |  0.47
Comm    | 0.099252   | 0.099252   | 0.099252   |   0.0 |  1.48
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28995    | 0.28995    | 0.28995    |   0.0 |  4.32
Other   |            | 0.01941    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5722 ave 5722 max 5722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240808 ave 240808 max 240808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240808
Ave neighs/atom = 60.202
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7880.7708   -7880.7708   -8012.8102   -8012.8102    255.43922    255.43922    120951.06    120951.06   -137.15642   -137.15642 
    3000   -7883.5416   -7883.5416   -8012.5585   -8012.5585    249.59189    249.59189    120933.62    120933.62     -37.7815     -37.7815 
Loop time of 7.17924 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.035 ns/day, 1.994 hours/ns, 139.291 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8921     | 6.8921     | 6.8921     |   0.0 | 96.00
Neigh   | 0.028711   | 0.028711   | 0.028711   |   0.0 |  0.40
Comm    | 0.040383   | 0.040383   | 0.040383   |   0.0 |  0.56
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.19823    | 0.19823    | 0.19823    |   0.0 |  2.76
Other   |            | 0.01981    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5766 ave 5766 max 5766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240182 ave 240182 max 240182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240182
Ave neighs/atom = 60.0455
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7883.5416   -7883.5416   -8012.5585   -8012.5585    249.59189    249.59189    120933.62    120933.62     -37.7815     -37.7815 
    4000   -7876.4383   -7876.4383   -8007.9954   -8007.9954    254.50607    254.50607    120996.17    120996.17   -89.427102   -89.427102 
Loop time of 6.12876 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.097 ns/day, 1.702 hours/ns, 163.165 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8386     | 5.8386     | 5.8386     |   0.0 | 95.27
Neigh   | 0.02904    | 0.02904    | 0.02904    |   0.0 |  0.47
Comm    | 0.040343   | 0.040343   | 0.040343   |   0.0 |  0.66
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20089    | 0.20089    | 0.20089    |   0.0 |  3.28
Other   |            | 0.01982    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5720 ave 5720 max 5720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240724 ave 240724 max 240724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240724
Ave neighs/atom = 60.181
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7876.4383   -7876.4383   -8007.9954   -8007.9954    254.50607    254.50607    120996.17    120996.17   -89.427102   -89.427102 
    5000   -7879.1877   -7879.1877   -8008.9014   -8008.9014    250.93992    250.93992    120928.17    120928.17     121.4933     121.4933 
Loop time of 6.80226 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.702 ns/day, 1.890 hours/ns, 147.010 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4945     | 6.4945     | 6.4945     |   0.0 | 95.48
Neigh   | 0.029517   | 0.029517   | 0.029517   |   0.0 |  0.43
Comm    | 0.039976   | 0.039976   | 0.039976   |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21838    | 0.21838    | 0.21838    |   0.0 |  3.21
Other   |            | 0.01985    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5749 ave 5749 max 5749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  241034 ave 241034 max 241034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241034
Ave neighs/atom = 60.2585
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 256.490162288461, Press = 119.995111810679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7879.1877   -7879.1877   -8008.9014   -8008.9014    250.93992    250.93992    120928.17    120928.17     121.4933     121.4933 
    6000   -7878.8539   -7878.8539   -8009.4582   -8009.4582    252.66284    252.66284    121064.03    121064.03   -568.74249   -568.74249 
Loop time of 8.0513 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.731 ns/day, 2.236 hours/ns, 124.203 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5395     | 7.5395     | 7.5395     |   0.0 | 93.64
Neigh   | 0.06923    | 0.06923    | 0.06923    |   0.0 |  0.86
Comm    | 0.1202     | 0.1202     | 0.1202     |   0.0 |  1.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30268    | 0.30268    | 0.30268    |   0.0 |  3.76
Other   |            | 0.0197     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5734 ave 5734 max 5734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240022 ave 240022 max 240022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240022
Ave neighs/atom = 60.0055
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.256535524985, Press = 16.1367247364711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7878.8539   -7878.8539   -8009.4582   -8009.4582    252.66284    252.66284    121064.03    121064.03   -568.74249   -568.74249 
    7000   -7876.9501   -7876.9501   -8009.2655   -8009.2655    255.97313    255.97313    121097.67    121097.67   -537.14535   -537.14535 
Loop time of 8.61588 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.028 ns/day, 2.393 hours/ns, 116.065 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2021     | 8.2021     | 8.2021     |   0.0 | 95.20
Neigh   | 0.051748   | 0.051748   | 0.051748   |   0.0 |  0.60
Comm    | 0.059702   | 0.059702   | 0.059702   |   0.0 |  0.69
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26251    | 0.26251    | 0.26251    |   0.0 |  3.05
Other   |            | 0.03982    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5740 ave 5740 max 5740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240244 ave 240244 max 240244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240244
Ave neighs/atom = 60.061
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.24504347681, Press = -8.56061765341545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7876.9501   -7876.9501   -8009.2655   -8009.2655    255.97313    255.97313    121097.67    121097.67   -537.14535   -537.14535 
    8000   -7878.1214   -7878.1214   -8009.0308   -8009.0308    253.25297    253.25297    120898.04    120898.04    330.81055    330.81055 
Loop time of 7.53958 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.460 ns/day, 2.094 hours/ns, 132.633 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1038     | 7.1038     | 7.1038     |   0.0 | 94.22
Neigh   | 0.051108   | 0.051108   | 0.051108   |   0.0 |  0.68
Comm    | 0.040396   | 0.040396   | 0.040396   |   0.0 |  0.54
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3042     | 0.3042     | 0.3042     |   0.0 |  4.03
Other   |            | 0.04005    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5732 ave 5732 max 5732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  241060 ave 241060 max 241060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241060
Ave neighs/atom = 60.265
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.95495691603, Press = -0.849445596049925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7878.1214   -7878.1214   -8009.0308   -8009.0308    253.25297    253.25297    120898.04    120898.04    330.81055    330.81055 
    9000   -7884.3407   -7884.3407   -8012.0528   -8012.0528    247.06765    247.06765    120908.31    120908.31    8.6907873    8.6907873 
Loop time of 8.11899 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.642 ns/day, 2.255 hours/ns, 123.168 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6661     | 7.6661     | 7.6661     |   0.0 | 94.42
Neigh   | 0.051161   | 0.051161   | 0.051161   |   0.0 |  0.63
Comm    | 0.079543   | 0.079543   | 0.079543   |   0.0 |  0.98
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28259    | 0.28259    | 0.28259    |   0.0 |  3.48
Other   |            | 0.0396     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5771 ave 5771 max 5771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240834 ave 240834 max 240834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240834
Ave neighs/atom = 60.2085
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.86054059277, Press = 2.94458946525003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7884.3407   -7884.3407   -8012.0528   -8012.0528    247.06765    247.06765    120908.31    120908.31    8.6907873    8.6907873 
   10000    -7877.932    -7877.932   -8009.8698   -8009.8698    255.24264    255.24264    120973.64    120973.64   -128.44723   -128.44723 
Loop time of 7.52847 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.476 ns/day, 2.091 hours/ns, 132.829 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.227      | 7.227      | 7.227      |   0.0 | 96.00
Neigh   | 0.038974   | 0.038974   | 0.038974   |   0.0 |  0.52
Comm    | 0.039889   | 0.039889   | 0.039889   |   0.0 |  0.53
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.20303    | 0.20303    | 0.20303    |   0.0 |  2.70
Other   |            | 0.01952    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5727 ave 5727 max 5727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  241050 ave 241050 max 241050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241050
Ave neighs/atom = 60.2625
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.871937313483, Press = -0.103411110990043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7877.932    -7877.932   -8009.8698   -8009.8698    255.24264    255.24264    120973.64    120973.64   -128.44723   -128.44723 
   11000   -7879.9824   -7879.9824   -8011.2172   -8011.2172    253.88269    253.88269    120858.83    120858.83    336.70644    336.70644 
Loop time of 7.74082 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.162 ns/day, 2.150 hours/ns, 129.185 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3526     | 7.3526     | 7.3526     |   0.0 | 94.99
Neigh   | 0.027149   | 0.027149   | 0.027149   |   0.0 |  0.35
Comm    | 0.0798     | 0.0798     | 0.0798     |   0.0 |  1.03
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26165    | 0.26165    | 0.26165    |   0.0 |  3.38
Other   |            | 0.01958    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5766 ave 5766 max 5766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240010 ave 240010 max 240010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240010
Ave neighs/atom = 60.0025
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998134918529, Press = -0.532607596321372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7879.9824   -7879.9824   -8011.2172   -8011.2172    253.88269    253.88269    120858.83    120858.83    336.70644    336.70644 
   12000   -7878.0705   -7878.0705   -8008.8522   -8008.8522    253.00599    253.00599    120770.31    120770.31    872.92834    872.92834 
Loop time of 7.34147 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.769 ns/day, 2.039 hours/ns, 136.212 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9141     | 6.9141     | 6.9141     |   0.0 | 94.18
Neigh   | 0.051323   | 0.051323   | 0.051323   |   0.0 |  0.70
Comm    | 0.063078   | 0.063078   | 0.063078   |   0.0 |  0.86
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29309    | 0.29309    | 0.29309    |   0.0 |  3.99
Other   |            | 0.0198     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5745 ave 5745 max 5745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  241132 ave 241132 max 241132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241132
Ave neighs/atom = 60.283
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.043579303869, Press = 3.37289464757623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7878.0705   -7878.0705   -8008.8522   -8008.8522    253.00599    253.00599    120770.31    120770.31    872.92834    872.92834 
   13000   -7883.5416   -7883.5416   -8011.9382   -8011.9382    248.39198    248.39198    121008.85    121008.85   -456.24469   -456.24469 
Loop time of 6.74643 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.807 ns/day, 1.874 hours/ns, 148.227 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3637     | 6.3637     | 6.3637     |   0.0 | 94.33
Neigh   | 0.049024   | 0.049024   | 0.049024   |   0.0 |  0.73
Comm    | 0.060549   | 0.060549   | 0.060549   |   0.0 |  0.90
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23334    | 0.23334    | 0.23334    |   0.0 |  3.46
Other   |            | 0.03976    |            |       |  0.59

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5764 ave 5764 max 5764 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240432 ave 240432 max 240432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240432
Ave neighs/atom = 60.108
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.945832641391, Press = 2.07589769303649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7883.5416   -7883.5416   -8011.9382   -8011.9382    248.39198    248.39198    121008.85    121008.85   -456.24469   -456.24469 
   14000   -7882.9386   -7882.9386   -8013.4874   -8013.4874    252.55549    252.55549    120931.75    120931.75   -107.95477   -107.95477 
Loop time of 6.6809 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.932 ns/day, 1.856 hours/ns, 149.681 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.298      | 6.298      | 6.298      |   0.0 | 94.27
Neigh   | 0.048473   | 0.048473   | 0.048473   |   0.0 |  0.73
Comm    | 0.080412   | 0.080412   | 0.080412   |   0.0 |  1.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23383    | 0.23383    | 0.23383    |   0.0 |  3.50
Other   |            | 0.02015    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5742 ave 5742 max 5742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240364 ave 240364 max 240364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240364
Ave neighs/atom = 60.091
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.087139442183, Press = -0.485203832334169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7882.9386   -7882.9386   -8013.4874   -8013.4874    252.55549    252.55549    120931.75    120931.75   -107.95477   -107.95477 
   15000   -7880.3747   -7880.3747   -8009.8089   -8009.8089    250.39925    250.39925    120952.56    120952.56    23.035405    23.035405 
Loop time of 6.63863 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.015 ns/day, 1.844 hours/ns, 150.633 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3481     | 6.3481     | 6.3481     |   0.0 | 95.62
Neigh   | 0.020313   | 0.020313   | 0.020313   |   0.0 |  0.31
Comm    | 0.059642   | 0.059642   | 0.059642   |   0.0 |  0.90
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19103    | 0.19103    | 0.19103    |   0.0 |  2.88
Other   |            | 0.01954    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5728 ave 5728 max 5728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240716 ave 240716 max 240716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240716
Ave neighs/atom = 60.179
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.946960037178, Press = -0.216819874630711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7880.3747   -7880.3747   -8009.8089   -8009.8089    250.39925    250.39925    120952.56    120952.56    23.035405    23.035405 
   16000   -7882.9622   -7882.9622   -8009.8429   -8009.8429    245.45934    245.45934    120914.21    120914.21     213.4065     213.4065 
Loop time of 6.26461 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.792 ns/day, 1.740 hours/ns, 159.627 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9912     | 5.9912     | 5.9912     |   0.0 | 95.64
Neigh   | 0.030766   | 0.030766   | 0.030766   |   0.0 |  0.49
Comm    | 0.039922   | 0.039922   | 0.039922   |   0.0 |  0.64
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18295    | 0.18295    | 0.18295    |   0.0 |  2.92
Other   |            | 0.01974    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5762 ave 5762 max 5762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240392 ave 240392 max 240392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240392
Ave neighs/atom = 60.098
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.948171004791, Press = 1.02136048847774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7882.9622   -7882.9622   -8009.8429   -8009.8429    245.45934    245.45934    120914.21    120914.21     213.4065     213.4065 
   17000   -7877.2765   -7877.2765   -8011.1894   -8011.1894    259.06369    259.06369    120997.79    120997.79    -346.5055    -346.5055 
Loop time of 7.04966 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.256 ns/day, 1.958 hours/ns, 141.851 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7369     | 6.7369     | 6.7369     |   0.0 | 95.56
Neigh   | 0.030922   | 0.030922   | 0.030922   |   0.0 |  0.44
Comm    | 0.039814   | 0.039814   | 0.039814   |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18234    | 0.18234    | 0.18234    |   0.0 |  2.59
Other   |            | 0.05965    |            |       |  0.85

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5742 ave 5742 max 5742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  241036 ave 241036 max 241036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241036
Ave neighs/atom = 60.259
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.980686752147, Press = 1.455747710652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7877.2765   -7877.2765   -8011.1894   -8011.1894    259.06369    259.06369    120997.79    120997.79    -346.5055    -346.5055 
   18000   -7877.3411   -7877.3411   -8009.1137   -8009.1137    254.92293    254.92293    121047.32    121047.32   -411.81899   -411.81899 
Loop time of 6.40633 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.487 ns/day, 1.780 hours/ns, 156.096 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1227     | 6.1227     | 6.1227     |   0.0 | 95.57
Neigh   | 0.031282   | 0.031282   | 0.031282   |   0.0 |  0.49
Comm    | 0.050365   | 0.050365   | 0.050365   |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18244    | 0.18244    | 0.18244    |   0.0 |  2.85
Other   |            | 0.01956    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5756 ave 5756 max 5756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240628 ave 240628 max 240628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240628
Ave neighs/atom = 60.157
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.099202607811, Press = -1.28384680410532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7877.3411   -7877.3411   -8009.1137   -8009.1137    254.92293    254.92293    121047.32    121047.32   -411.81899   -411.81899 
   19000   -7876.6715   -7876.6715   -8007.8079   -8007.8079     253.6924     253.6924    120900.15    120900.15    372.89513    372.89513 
Loop time of 6.67595 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.942 ns/day, 1.854 hours/ns, 149.792 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2775     | 6.2775     | 6.2775     |   0.0 | 94.03
Neigh   | 0.030685   | 0.030685   | 0.030685   |   0.0 |  0.46
Comm    | 0.060969   | 0.060969   | 0.060969   |   0.0 |  0.91
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28668    | 0.28668    | 0.28668    |   0.0 |  4.29
Other   |            | 0.02011    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5736 ave 5736 max 5736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  240624 ave 240624 max 240624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240624
Ave neighs/atom = 60.156
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
120945.755485756

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0